(R)-3-chloro-7-(2-(hydroxymethyl)morpholino)-2-methyl-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-6-carbonitrile

ID: ALA4164986

Chembl Id: CHEMBL4164986

PubChem CID: 145959335

Max Phase: Preclinical

Molecular Formula: C15H14ClF3N4O2

Molecular Weight: 374.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2c(N3CCO[C@@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl

Standard InChI:  InChI=1S/C15H14ClF3N4O2/c1-7-10(16)11-12(21-7)13(23-2-3-25-8(5-23)6-24)9(4-20)14(22-11)15(17,18)19/h8,21,24H,2-3,5-6H2,1H3/t8-/m1/s1

Standard InChI Key:  ATFQBBCQZKVZJN-MRVPVSSYSA-N

Alternative Forms

1. Parent:

   

   ALA4164986

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.75

Molecular Weight (Monoisotopic): 374.0757

AlogP: 2.61

#Rotatable Bonds: 2

Polar Surface Area: 85.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -1.07

References

1. Filipski KJ, Sammons MF, Bhattacharya SK, Panteleev J, Brown JA, Loria PM, Boehm M, Smith AC, Shavnya A, Conn EL, Song K, Weng Y, Facemire C, Jüppner H, Clerin V..  (2018)  Discovery of Orally Bioavailable Selective Inhibitors of the Sodium-Phosphate Cotransporter NaPi2a (SLC34A1).,  9  (5): [PMID:29795756] [10.1021/acsmedchemlett.8b00013]

Source

Source(1):

• Scientific Literature